Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs

dc.contributor.authorMbae, J. K.
dc.contributor.authorMuthui, Z. W.
dc.date.accessioned2025-05-20T09:31:35Z
dc.date.available2025-05-20T09:31:35Z
dc.date.issued2022
dc.description.abstractTitanium (IV) oxide (TiO2) has gained much attention due to its application in technologies such as optoelectronics, electronics, sensors, photocatalysts, and sustainable energy generation. However, its optical absorption falls in the ultraviolet part of the electromagnetic spectrum, resulting in a low absorption ratio of solar light. In addition, rapid electron-hole recombination limits its photocatalytic activity. To extend the application range of TiO2, the structural and chemical properties can be modified by adding various dopants to tune its electronic structure for applications within a wider range of the solar energy spectrum and ideally extend towards the visible region, which forms the dominant part of the solar energy spectrum. In this study, the structural and electronic properties of three polymorphs of TiO2 have been studied using density functional theory (DFT) as implemented in the Quantum ESPRESSO simulation package. The exchange-correlation potential has been treated with the generalised gradient approximation (GGA). Cationic substitution with non-toxic alkaline earth metal dopants Mg and Ca has been carried out with the aim of modifying the electronic structure of the polymorphs of TiO2. On 1–4% Mg and Ca cationic substitution, there is a slight expansion of the optimal unit cell volume and modulation of the band gap energy by raising the valence band maximum to higher energies. In addition, dopant inter and intra-band states are observed.
dc.description.sponsorshipThe Centre for High Performance Computing (CHPC) in South Africa is gratefully acknowledged for providing the computational resources used in this work.
dc.identifier.citationMbae, J. K., & Muthui, Z. W. (2022). Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal‐TiO2 Natural Polymorphs. Advances in Materials Science and Engineering, 2022(1), 7629651.
dc.identifier.urihttps://scholar.google.com/scholar?hl=en&as_sdt=0%2C5&q=Ab+initio+Investigation+of+the+Structural+and+Electronic+Properties+of+Alkaline+Earth+Metal+-+TiO2+Natural+Polymorphs&btnG=#d=gs_cit&t=1747733351117&u=%2Fscholar%3Fq%3Dinfo%3AhOw0TsG4qMoJ%3Ascholar.google.com%2F%26output%3Dcite%26scirp%3D0%26hl%3Den
dc.identifier.urihttps://repository.chuka.ac.ke/handle/123456789/18327
dc.language.isoen
dc.publisherHindawi
dc.titleAb initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs
dc.typeArticle

Files

Original bundle

Now showing 1 - 1 of 1
Loading...
Thumbnail Image
Name:
48 . 7629651.pdf
Size:
858.54 KB
Format:
Adobe Portable Document Format

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:

Collections